Adding PFR and StoichiometricReactor Notebook Examples #84

bpaul4 · 2021-12-22T22:39:59Z

Fixes # .

Proposed changes:

New notebook examples for PFR and StoichiometricReactor unit models and associated index updates

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…e-reactor-examples

andrewlee94

I haven't look at the stoichiometric reactor notebook yet, but I am guessing many of the comments for the PFR notebook will apply there too.

notebook_index.yml

src/notebook_index.ipynb

src/Examples/UnitModels/Reactors/plug_flow_reactor_testing.ipynb

bpaul4 · 2021-12-29T15:17:05Z

Thank you @andrewlee94 for your comments, I will review and update all three notebooks for any changes.

…mples-pse into rate-reactor-examples

bpaul4 · 2021-12-30T15:31:42Z

@andrewlee94 I've made the suggested changes in all three rate-reactor notebook examples, including adding the two links. Additionally, I reformulated the initial plug-flow reactor problem which solves correctly now.

src/Examples/UnitModels/Reactors/plug_flow_reactor_testing.ipynb

andrewlee94

I did a quick read through of the stoichiometric reactor example this time and only had a few comments. Most of them are imports I don't think you need, plus a couple of things that don't make much sense for a stoichiometric reactor, but were left over from the CSTR/PFR example.

src/Examples/UnitModels/Reactors/stoichiometric_reactor_testing.ipynb

bpaul4 · 2022-01-03T22:06:33Z

@andrewlee94 I cleaned up the notebooks and updated the PR

bpaul4 · 2022-02-07T19:51:26Z

@MAZamarripa @jghouse88 This PR is awaiting an additional review. Please let me know if you will have time to review this, or if there is another reviewer I may add. Thanks!

src/Examples/UnitModels/Reactors/cstr_testing.ipynb

radhakrishnatg · 2022-05-04T01:07:27Z

src/Examples/UnitModels/Reactors/cstr_testing.ipynb

-      "2021-12-13 13:43:04 [INFO] idaes.init.fs.R101.control_volume.reactions: Initialization Complete.\n",
-      "2021-12-13 13:43:04 [INFO] idaes.init.fs.R101.control_volume: Initialization Complete\n",
-      "2021-12-13 13:43:04 [INFO] idaes.init.fs.R101: Initialization Complete: optimal - Optimal Solution Found\n"
+      "2022-04-13 14:49:03 [INFO] idaes.init.fs.M101.reagent_feed_state: Starting initialization\n",


From what I know, we are not supposed to include the output in the notebooks. @andrewlee94 what is the policy on this?

radhakrishnatg · 2022-05-04T13:47:46Z

src/Examples/UnitModels/Reactors/plug_flow_reactor_testing.ipynb

+    "m.fs.R101.conversion.fix(0.5)\n",
+    "\n",
+    "m.fs.R101.heat_duty.setub(0*pyunits.J/pyunits.s)  # heat duty is only used for cooling\n",
+    "\n",


Is an upper bound on heat duty necessary? At first, I thought you were fixing the heat duty, because this is where you are specifying the degrees of freedom. Only after I looked at it carefully, I realized that you are setting an upper bound. If it is not necessary, I suggest you to remove this. But if it is necessary, move the line to a separate cell to avoid confusion.

The upper bound is necessary for convergence. I split this line into a separate cell, with text explanation.

radhakrishnatg · 2022-05-04T13:51:00Z

src/Examples/UnitModels/Reactors/plug_flow_reactor_testing.ipynb

+    "m.fs.R101.heat_duty.setub(0*pyunits.J/pyunits.s)  # heat duty is only used for cooling\n",
+    "\n",
+    "m.fs.R101.length.fix(1*pyunits.m)"
+   ]


I don't know what I'm missing here. The rate of reaction equation requires the volume of the fluid. You are specifying the length here, but I didn't see the cross-sectional area specification anywhere. How is the volume calculated then?

radhakrishnatg · 2022-05-04T13:55:15Z

src/Examples/UnitModels/Reactors/plug_flow_reactor_testing.ipynb

+    "m.fs.R101.length.unfix()\n",
+    "m.fs.R101.length.setlb(0*pyunits.m)\n",
+    "m.fs.R101.length.setub(5*pyunits.m)\n",
+    "\n",


This goes back to my earlier question. From the notebook, it is not clear how the length and the volume are related. Here, you are letting both the volume and length free. It would help if there is an explanation on how these two properties are related.

To address your questions in this comment and the comment above, reaction extent (conversion), reaction rate (k_rxn) and the reactor volume are interdependent through the performance equation in the thermophysical property paragraph. The performance equation is an internal model constraint. By fixing the conversion and inlet temperature, we determine the required reactor volume. The volume is defined as volume = length*area, and therefore specifying length for our square problem determines the required cross-sectional area.

src/Examples/UnitModels/Reactors/plug_flow_reactor_testing.ipynb

src/Examples/UnitModels/Reactors/stoichiometric_reactor_testing.ipynb

radhakrishnatg

Looks good to me.

andrewlee94

I only did a quick skim, so I will trust that my prior reviews were sufficient.

bpaul4 added 6 commits December 13, 2021 14:20

Reorganize unit model notebooks, minor CSTR updates

fe85846

Added scaling to fix HC Processing timeout error

0076985

New initialization file

b8653b0

Minor fixes to index files

33c7226

PFR, StoichiometricReactor notebook examples

050c632

Merge from main

7247afb

bpaul4 requested review from andrewlee94, MAZamarripa and jghouse88 December 22, 2021 22:39

bpaul4 self-assigned this Dec 22, 2021

bpaul4 and others added 2 commits December 28, 2021 06:24

Merge branch 'main' of https://github.com/IDAES/examples-pse into rat…

1801fef

…e-reactor-examples

Merge branch 'main' into rate-reactor-examples

f64f1ad

andrewlee94 suggested changes Dec 29, 2021

View reviewed changes

bpaul4 added 3 commits December 30, 2021 06:59

PFR reformulation, rate reactor examples text changes

ecdc75e

Merge branch 'rate-reactor-examples' of https://github.com/bpaul4/exa…

6f45f0b

…mples-pse into rate-reactor-examples

Fixing typing error

ec8774c

andrewlee94 reviewed Dec 30, 2021

View reviewed changes

src/Examples/UnitModels/Reactors/plug_flow_reactor_testing.ipynb Show resolved Hide resolved

Showing discretization arguments for PFR unit model

e6474b8

bpaul4 requested a review from andrewlee94 January 3, 2022 18:18

andrewlee94 reviewed Jan 3, 2022

View reviewed changes

Cleaning up notebooks

f2f1301

Minor text change

52b6c54

bpaul4 requested a review from andrewlee94 January 6, 2022 16:56

ksbeattie added the Priority:Normal Normal Priority Issue or PR label Jan 13, 2022

Merge branch 'main' into rate-reactor-examples

4b3ddf3

bpaul4 and others added 2 commits April 13, 2022 13:55

Merge branch 'main' into rate-reactor-examples

834b5ac

Addressing deprecation warnings

ac2ac01

bpaul4 requested a review from radhakrishnatg April 26, 2022 16:17

radhakrishnatg reviewed May 4, 2022

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bpaul4 and others added 2 commits May 23, 2022 07:30

Merge branch 'main' into rate-reactor-examples

331926a

Notebook changes from review comments

892fb08

bpaul4 requested a review from radhakrishnatg May 23, 2022 15:52

radhakrishnatg approved these changes Jul 11, 2022

View reviewed changes

bpaul4 requested review from andrewlee94 and removed request for andrewlee94, MAZamarripa and jghouse88 July 21, 2022 13:06

bpaul4 and others added 2 commits July 29, 2022 09:51

Merge branch 'main' into rate-reactor-examples

682df21

General notebook improvements

ee89b1d

bpaul4 requested review from dallan-keylogic and andrewlee94 and removed request for andrewlee94 August 1, 2022 21:13

Merge branch 'main' into rate-reactor-examples

2d2ff7c

andrewlee94 approved these changes Aug 4, 2022

View reviewed changes

ksbeattie merged commit 19cbb88 into IDAES:main Aug 5, 2022

bpaul4 deleted the rate-reactor-examples branch August 18, 2023 16:17

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Adding PFR and StoichiometricReactor Notebook Examples #84

Adding PFR and StoichiometricReactor Notebook Examples #84

bpaul4 commented Dec 22, 2021

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Adding PFR and StoichiometricReactor Notebook Examples #84

Adding PFR and StoichiometricReactor Notebook Examples #84

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bpaul4 commented Dec 22, 2021

Fixes # .

Proposed changes:

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